#------------------------------------------------------------------------------
#$Date: 2016-03-14 11:30:15 +0200 (Mon, 14 Mar 2016) $
#$Revision: 1564 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/19/20001999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20001999
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Ramprasad, Rampi'
_publ_section_title
;
 Accelerated materials property predictions and design using motif-based
 fingerprints
;
_journal_issue                   1
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/physrevb.92.014106
_journal_volume                  92
_journal_year                    2015
_chemical_formula_sum            'C22 H18'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                86.6362338746491
_cell_angle_beta                 75.1022723355283
_cell_angle_gamma                67.2532131885948
_cell_formula_units_Z            1
_cell_length_a                   5.2430467825961
_cell_length_b                   5.53915644611442
_cell_length_c                   12.0231814863116
_cell_volume                     310.870
_journal_article_reference       014106
_cod_data_source_file            'data_0194.poscar.cif'
_tcod_computation_log_file
;cod-4116372       6.6430003E+00 3.3700000E+00 3.2210200E+00 5.2659000E-02 3.2736790E+00    #! label, atEnergy (eV), egap (eV), eps_elec, eps_ion, eps_tot
1.0
  5.2413810000E+00  -7.9277680000E-02   1.0573470000E-01
  2.2165470000E+00   5.0746280000E+00   1.3162140000E-01
  2.8452170000E+00  -7.7504580000E-01   1.1655940000E+01
C   H  
 22  18
Direct
  5.7119090000E-01   5.5594240000E-01   5.9907950000E-01
  4.2880910000E-01   4.4405760000E-01   4.0092050000E-01
  6.8693870000E-01   2.9963990000E-01   5.5001840000E-01
  3.1306130000E-01   7.0036010000E-01   4.4998160000E-01
  3.8514680000E-01   7.5566000000E-01   5.4658390000E-01
  6.1485320000E-01   2.4434000000E-01   4.5341610000E-01
  6.3281740000E-01   6.0623610000E-01   7.0683980000E-01
  3.6718260000E-01   3.9376390000E-01   2.9316020000E-01
  9.4320210000E-01   5.1117960000E-01   7.2683380000E-01
  5.6797870000E-02   4.8882040000E-01   2.7316620000E-01
  8.6438790000E-01   7.8909980000E-01   7.8342050000E-01
  1.3561210000E-01   2.1090020000E-01   2.1657950000E-01
  7.5938070000E-01   6.8938510000E-01   9.0576650000E-01
  2.4061930000E-01   3.1061490000E-01   9.4233450000E-02
  8.3815200000E-01   4.1160460000E-01   8.4879140000E-01
  1.6184800000E-01   5.8839540000E-01   1.5120860000E-01
  5.2716780000E-01   5.0376870000E-01   8.3089670000E-01
  4.7283220000E-01   4.9623130000E-01   1.6910330000E-01
  4.4823980000E-01   7.8109560000E-01   8.8740470000E-01
  5.5176020000E-01   2.1890440000E-01   1.1259530000E-01
  5.5270860000E-01   8.8231870000E-01   7.6544370000E-01
  4.4729140000E-01   1.1768130000E-01   2.3455630000E-01
  8.2993690000E-01   1.4191000000E-01   5.8943860000E-01
  1.7006310000E-01   8.5809000000E-01   4.1056140000E-01
  2.9613020000E-01   9.5535890000E-01   5.8186860000E-01
  7.0386980000E-01   4.4641060000E-02   4.1813140000E-01
  1.3646490000E-01   4.0417090000E-01   6.6111980000E-01
  8.6353510000E-01   5.9582910000E-01   3.3888020000E-01
  9.9832950000E-01   9.0253880000E-01   7.6428400000E-01
  1.6704560000E-03   9.7461210000E-02   2.3571600000E-01
  8.1095650000E-01   7.2277220000E-01   9.8392120000E-01
  1.8904350000E-01   2.7722780000E-01   1.6078850000E-02
  9.5150490000E-01   2.2495460000E-01   8.8188050000E-01
  4.8495080000E-02   7.7504540000E-01   1.1811950000E-01
  3.9266320000E-01   3.9090640000E-01   8.4854720000E-01
  6.0733680000E-01   6.0909360000E-01   1.5145280000E-01
  2.5073270000E-01   8.8679230000E-01   9.5144200000E-01
  7.4926730000E-01   1.1320770000E-01   4.8558020000E-02
  4.3927340000E-01   6.9168300000E-02   7.3252480000E-01
  5.6072660000E-01   9.3083170000E-01   2.6747520000E-01
;
_tcod_database_code              20001999
_tcod_initial_cell_param_db_code 4116372
_tcod_initial_cell_param_db_name 'Crystallography Open Database'
_tcod_initial_cell_param_URI     http://www.crystallography.net/cod/4116372.cif
_tcod_initial_coordinate_db_code 4116372
_tcod_initial_coordinate_db_name 'Crystallography Open Database'
_tcod_initial_coordinate_URI     http://www.crystallography.net/cod/4116372.cif
_tcod_model                      DFT
_tcod_software_package           VASP
_dft_band_gap                    3.37
_dft_BZ_integration_method       Monkhorst-Pack
_dft_dielectric_constant         3.273679
_dft_kinetic_energy_cutoff_wavefunctions 400
_dft_XC_functional               'refitted Perdew-Wang 86'
_dft_XC_functional_citation_id   rPW86
loop_
_space_group_symop_operation_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 5.7119090000E-01 5.5594240000E-01 5.9907950000E-01
C2 4.2880910000E-01 4.4405760000E-01 4.0092050000E-01
C3 6.8693870000E-01 2.9963990000E-01 5.5001840000E-01
C4 3.1306130000E-01 7.0036010000E-01 4.4998160000E-01
C5 3.8514680000E-01 7.5566000000E-01 5.4658390000E-01
C6 6.1485320000E-01 2.4434000000E-01 4.5341610000E-01
C7 6.3281740000E-01 6.0623610000E-01 7.0683980000E-01
C8 3.6718260000E-01 3.9376390000E-01 2.9316020000E-01
C9 9.4320210000E-01 5.1117960000E-01 7.2683380000E-01
C10 5.6797870000E-02 4.8882040000E-01 2.7316620000E-01
C11 8.6438790000E-01 7.8909980000E-01 7.8342050000E-01
C12 1.3561210000E-01 2.1090020000E-01 2.1657950000E-01
C13 7.5938070000E-01 6.8938510000E-01 9.0576650000E-01
C14 2.4061930000E-01 3.1061490000E-01 9.4233450000E-02
C15 8.3815200000E-01 4.1160460000E-01 8.4879140000E-01
C16 1.6184800000E-01 5.8839540000E-01 1.5120860000E-01
C17 5.2716780000E-01 5.0376870000E-01 8.3089670000E-01
C18 4.7283220000E-01 4.9623130000E-01 1.6910330000E-01
C19 4.4823980000E-01 7.8109560000E-01 8.8740470000E-01
C20 5.5176020000E-01 2.1890440000E-01 1.1259530000E-01
C21 5.5270860000E-01 8.8231870000E-01 7.6544370000E-01
C22 4.4729140000E-01 1.1768130000E-01 2.3455630000E-01
H1 8.2993690000E-01 1.4191000000E-01 5.8943860000E-01
H2 1.7006310000E-01 8.5809000000E-01 4.1056140000E-01
H3 2.9613020000E-01 9.5535890000E-01 5.8186860000E-01
H4 7.0386980000E-01 4.4641060000E-02 4.1813140000E-01
H5 1.3646490000E-01 4.0417090000E-01 6.6111980000E-01
H6 8.6353510000E-01 5.9582910000E-01 3.3888020000E-01
H7 9.9832950000E-01 9.0253880000E-01 7.6428400000E-01
H8 1.6704560000E-03 9.7461210000E-02 2.3571600000E-01
H9 8.1095650000E-01 7.2277220000E-01 9.8392120000E-01
H10 1.8904350000E-01 2.7722780000E-01 1.6078850000E-02
H11 9.5150490000E-01 2.2495460000E-01 8.8188050000E-01
H12 4.8495080000E-02 7.7504540000E-01 1.1811950000E-01
H13 3.9266320000E-01 3.9090640000E-01 8.4854720000E-01
H14 6.0733680000E-01 6.0909360000E-01 1.5145280000E-01
H15 2.5073270000E-01 8.8679230000E-01 9.5144200000E-01
H16 7.4926730000E-01 1.1320770000E-01 4.8558020000E-02
H17 4.3927340000E-01 6.9168300000E-02 7.3252480000E-01
H18 5.6072660000E-01 9.3083170000E-01 2.6747520000E-01
loop_
_citation_author_citation_id
_citation_author_name
rPW86 'Éamonn D. Murray'
rPW86 'Kyuho Lee'
rPW86 'David C. Langreth'
loop_
_citation_id
_citation_title
_citation_year
_citation_journal_abbrev
_citation_doi
rPW86
'Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules'
2009 'J. Chem. Theory Comput.' 10.1021/ct900365q
